5-cyclopropanecarbonyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 411447
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C24H27N5O/c30-23(18-5-6-18)29-12-9-21-22(26-16-25-21)24(29)10-13-28(14-11-24)15-19-8-7-17-3-1-2-4-20(17)27-19/h1-4,7-8,16,18H,5-6,9-15H2,(H,25,26)
• InChIKey: UZKAWFLPQCAMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(quinolin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37774026
• LogD (pH = 7.4): 1.4702361
• Log P: 1.8340762
• 摩尔折射率: 115.5038 cm^3
• 极化性: 46.005756 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3